Now showing items 1-20 of 31

    • 2D vibrational properties of epitaxial silicene on Ag(111) 

      Solonenko, D.; Gordan, O. D.; Lay, G. L.; Sahin, H.; Cahangirov, S.; Zahn, D. R. T.; Vogt, P. (IOP Publishing, 2016-10)
      The two-dimensional silicon allotrope, silicene, could spur the development of new and original concepts in Si-based nanotechnology. Up to now silicene can only be epitaxially synthesized on a supporting substrate such as ...
    • Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 

      Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F. M. (American Institute of Physics Inc., 2016)
      Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are ...
    • Armchair nanoribbons of silicon and germanium honeycomb structures 

      Cahangirov, S.; Topsakal, M.; Çıracı, Salim (American Physical Society, 2010)
      We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, ...
    • Atomic and electronic structure of silicene on Ag: a theoretical perspective 

      Cahangirov, S.; Rubio, A. (Springer, 2018)
      The isolation of graphene sheets from its parent crystal graphites has given the kick to experimental research on its prototypical 2D elemental cousin, silicene [1]. Unlike graphene, silicene lacks a layered parent material ...
    • Atomic structure of the √3 × √3 phase of silicene on Ag (111) 

      Cahangirov, S.; Özçelik, V. O.; Xian, L.; Avila, J.; Cho, S.; Asensio, M. C.; Çıracı, Salim; Rubio, A. (American Physical Society, 2014-07-28)
      The growth of the 3√×3√ reconstructed silicene on Ag substrate has been frequently observed in experiments while its atomic structure and formation mechanism is poorly understood. Here, by first-principles calculations, ...
    • Bilayer SnS2: tunable stacking sequence by charging and loading pressure 

      Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R. T.; Peeters, F. M.; Sahin, H. (American Physical Society, 2016-03)
      Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of ...
    • Confined linear carbon chains as a route to bulk carbyne 

      Shi, L.; Rohringer, P.; Suenaga, K.; Niimi, Y.; Kotakoski, J.; Meyer, J. C.; Peterlik, H.; Wanko, M.; Cahangirov, S.; Rubio, A.; Lapin, Z. J.; Novotny, L.; Ayala, P.; Pichler, T. (Nature Publishing Group, 2016-04)
      Strong chemical activity and extreme instability in ambient conditions characterize carbyne, an infinite sp1 hybridized carbon chain. As a result, much less has been explored about carbyne as compared to other carbon ...
    • Confined states in multiple quantum well structures of Sin Gen nanowire superlattices 

      Akman, N.; Durgun, Engin; Cahangirov, S.; Çıracı, Salim (American Physical Society, 2007)
      Mechanical properties, atomic and energy band structures of bare and hydrogen-passivated Sin Gen nanowire superlattices have been investigated by using first-principles pseudopotential plane-wave method. Undoped, tetrahedral ...
    • Confinement of electrons in size-modulated silicon nanowires 

      Cahangirov, S.; Çıracı, Salim (American Physical Society, 2009)
      Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen-saturated silicon nanowire segments having different lengths and diameters form multiple quantum-well ...
    • Epitaxial growth mechanisms of graphene and effects of substrates 

      Özçelik, V. O.; Cahangirov, S.; Çıracı, Salim (American Physical Society, 2012)
      The growth process of single layer graphene with and without substrate is investigated using ab initio, finite temperature molecular dynamic calculations within density functional theory. An understanding of the epitaxial ...
    • First-principles study of defects and adatoms in silicon carbide honeycomb structures 

      Bekaroglu, E.; Topsakal, M.; Cahangirov, S.; Çıracı, Salim (The American Physical Society, 2010)
      We present a study of mechanical, electronic and magnetic properties of two-dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi-one-dimensional (quasi-1D) armchair nanoribbons using ...
    • First-principles study of GaAs nanowires 

      Cahangirov, S.; Çıracı, Salim (American Physical Society, 2009)
      In this paper we present a detailed analysis of the atomic and electronic structures of GaAs nanowires using first-principles pseudopotential calculations. We consider six different types of nanowires with different diameters ...
    • First-principles study of zinc oxide honeycomb structures 

      Topsakal, M.; Cahangirov, S.; Bekaroglu, E.; Çıracı, Salim (American Physical Society, 2009)
      We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional 2D, single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the ...
    • Frictional figures of merit for single layered nanostructures 

      Cahangirov, S.; Ataca, C.; Topsakal, M.; Sahin, H.; Çıracı, Salim (American Physical Society, 2012)
      We determine the frictional figures of merit for a pair of layered honeycomb nanostructures, such as graphane, fluorographene, MoS 2 and WO 2 moving over each other, by carrying out ab initio calculations of interlayer ...
    • Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: a first-principles perspective to recent synthesis 

      Kecik D.; Onen, A.; Konuk, M.; Gürbüz, E.; Ersan, F.; Cahangirov, S.; Aktürk, E.; Durgun, Engin; Çıracı, Salim (American Institute of Physics Inc., 2018)
      Potential applications of bulk GaN and AlN crystals have made possible single and multilayer allotropes of these III-V compounds to be a focus of interest recently. As of 2005, the theoretical studies have predicted that ...
    • Hydrogen-induced sp2-sp3 rehybridization in epitaxial silicene 

      Solonenko, D.; Dzhagan, V.; Cahangirov, S.; Bacaksiz, C.; Sahin, H.; Zahn, D. R. T.; Vogt, P. (American Physical Society, 2017)
      We report on the hydrogenation of (3×3)/(4×4) silicene epitaxially grown on Ag(111) studied by in situ Raman spectroscopy and state-of-the-art ab initio calculations. Our results demonstrate that hydrogenation of (3×3)/(4×4) ...
    • Long-range interactions in carbon atomic chains 

      Cahangirov, S.; Topsakal, M.; Çıracı, Salim (American Physical Society, 2010)
      Based on first-principles calculations we revealed fundamental properties of infinite and finite-size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic ...
    • Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations 

      Şahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R. T.; Çıracı, Salim (American Physical Society, 2009)
      Using first-principles plane-wave calculations, we investigate two-dimensional (2D) honeycomb structure of group-IV elements and their binary compounds as well as the compounds of group III-V elements. Based on structure ...
    • Polyyne electronic and vibrational properties under environmental interactions 

      Wanko, M.; Cahangirov, S.; Shi, L.; Rohringer, P.; Lapin, Z. J.; Novotny, L.; Ayala, P.; Pichler, T.; Rubio, A. (American Physical Society, 2016)
      Recently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of sp1 hybridized carbon chains from 44 to thousands of atoms [Shi, Nat. Mater. 15, 634 (2016)1476-112210.10 ...
    • The response of mechanical and electronic properties of graphane to the elastic strain 

      Topsakal, M.; Cahangirov, S.; Çıracı, Salim (AIP Publishing LLC, 2010)
      Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson’s ratio values are found to be smaller ...